4-(3,4-dimethoxypyrrolidin-1-yl)-3,5-difluorobenzaldehyde

C13H15F2NO3 — CID 103535011

IUPAC4-(3,4-dimethoxypyrrolidin-1-yl)-3,5-difluorobenzaldehyde
SMILESCOC1CN(c2c(F)cc(C=O)cc2F)CC1OC
InChIInChI=1S/C13H15F2NO3/c1-18-11-5-16(6-12(11)19-2)13-9(14)3-8(7-17)4-10(13)15/h3-4,7,11-12H,5-6H2,1-2H3
InChIKeyTWMPENYGEORRNY-UHFFFAOYSA-N
MW271.26 g/mol
LogP1.63
Rot. Bonds4

About 4-(3,4-dimethoxypyrrolidin-1-yl)-3,5-difluorobenzaldehyde

4-(3,4-dimethoxypyrrolidin-1-yl)-3,5-difluorobenzaldehyde (PubChem CID 103535011) has the molecular formula C13H15F2NO3 and a molecular weight of 271.26 g/mol. Its IUPAC name is 4-(3,4-dimethoxypyrrolidin-1-yl)-3,5-difluorobenzaldehyde.

Molecular Properties

Compound Name4-(3,4-dimethoxypyrrolidin-1-yl)-3,5-difluorobenzaldehyde
PubChem CID103535011
Molecular FormulaC13H15F2NO3
Molecular Weight271.26 g/mol
Exact Mass271.10
IUPAC Name4-(3,4-dimethoxypyrrolidin-1-yl)-3,5-difluorobenzaldehyde
SMILESCOC1CN(c2c(F)cc(C=O)cc2F)CC1OC
InChIInChI=1S/C13H15F2NO3/c1-18-11-5-16(6-12(11)19-2)13-9(14)3-8(7-17)4-10(13)15/h3-4,7,11-12H,5-6H2,1-2H3
InChIKeyTWMPENYGEORRNY-UHFFFAOYSA-N
XLogP1.63
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxypyrrolidin-1-yl)-3,5-difluorobenzaldehyde?
The IUPAC name of 4-(3,4-dimethoxypyrrolidin-1-yl)-3,5-difluorobenzaldehyde (CID 103535011) is 4-(3,4-dimethoxypyrrolidin-1-yl)-3,5-difluorobenzaldehyde.
What is the SMILES notation for 4-(3,4-dimethoxypyrrolidin-1-yl)-3,5-difluorobenzaldehyde?
The canonical SMILES for 4-(3,4-dimethoxypyrrolidin-1-yl)-3,5-difluorobenzaldehyde is COC1CN(c2c(F)cc(C=O)cc2F)CC1OC.
What is the InChIKey of 4-(3,4-dimethoxypyrrolidin-1-yl)-3,5-difluorobenzaldehyde?
The InChIKey is TWMPENYGEORRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO3/c1-18-11-5-16(6-12(11)19-2)13-9(14)3-8(7-17)4-10(13)15/h3-4,7,11-12H,5-6H2,1-2H3.
What are the key properties of 4-(3,4-dimethoxypyrrolidin-1-yl)-3,5-difluorobenzaldehyde?
4-(3,4-dimethoxypyrrolidin-1-yl)-3,5-difluorobenzaldehyde has a molecular weight of 271.26 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxypyrrolidin-1-yl)-3,5-difluorobenzaldehyde is sourced from PubChem (CID 103535011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).